N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine

C13H25NO3S — CID 55066605

IUPACN-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-2-6-14-13(11-3-7-17-8-4-11)12-5-9-18(15,16)10-12/h11-14H,2-10H2,1H3
InChIKeyHGEXZUOIUAONME-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.22
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine

N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine (PubChem CID 55066605) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine
PubChem CID55066605
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-2-6-14-13(11-3-7-17-8-4-11)12-5-9-18(15,16)10-12/h11-14H,2-10H2,1H3
InChIKeyHGEXZUOIUAONME-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine (CID 55066605) is N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine is CCCNC(C1CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine?
The InChIKey is HGEXZUOIUAONME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-2-6-14-13(11-3-7-17-8-4-11)12-5-9-18(15,16)10-12/h11-14H,2-10H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine has a molecular weight of 275.41 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(oxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 55066605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).